An investigation of the reaction of [RGa(mu 3-Te)](4) with O-2, SO2 and SeO2 using a combination of experiment and density functional theory

Authors
Fahlman, BD Daniels, A Scusceria, GE Barron, AR
Citation
Bd. Fahlman et al., An investigation of the reaction of [RGa(mu 3-Te)](4) with O-2, SO2 and SeO2 using a combination of experiment and density functional theory, J CHEM S DA, (22), 2001, pp. 3239-3241
Citations number
12
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
ISSN journal
14727773 → ACNP
Issue
22
Year of publication
2001
Pages
3239 - 3241
Database
ISI
SICI code
1472-7773(2001):22<3239:AIOTRO>2.0.ZU;2-2
Abstract
Reaction of [RGa(mu (3)-Te)](4) (R = Bu-t, CMeEt2) and O-2, SO2 or SeO2 yie lds, in addition to tellurium metal, [RGa(mu (3)-O)](n) (R = Bu-t, n = 9; R = CMeEt2, n = 6) and the mixed cubanes [R4Ga4 (mu (3)-O)(x) (mu (3)-Te)(4- x)] (x = 1, 2); neither [R4Ga4 (mu (3)-O)(3) ( (mu (3)-Te)] or [RGa(mu (3)- O)](4) are observed; DFT calculations show no global minimum for [Me4Ga4 (m u (3)-Te)(2)(mu (3)-O)(2)] or [Me4Ga4 (mu (3)-Te)(2)(mu (3)-O)(2)], suggest ing that these structures would rearrange to more favored structures on the pathway to a final geometry lower in energy.